3-[(2-aminoethyl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 311238
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: N1(C(=O)CC(C1=O)SCCN)c1ccc(cc1)OC
• Canonical SMILES: NCCSC1CC(=O)N(C1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11(13(15)17)19-7-6-14/h2-5,11H,6-8,14H2,1H3
• InChIKey: UPPLCWKFQXAGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[(2-aminoethyl)thio]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• CAS Number: 313379-18-9
• MDL Number: MFCD01828827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5881124
• LogD (pH = 7.4): -1.574499
• Log P: 0.38948667
• Molar Refractivity: 73.6881 cm^3
• Polarizability: 29.039663 Å^3
• Polar Surface Area: 72.63 Å^2